MMsINC Database Search


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MMsINC code: MMs03809771

Type: Neutral
Formula: C₁₁H₁₅N₅O₄

SMILES:

O1CC(n2c3N=C(NC(=O)c3nc2)N)CC(O)C1CO

InChI:

InChI=1/C11H15N5O4/c12-11-14-9-8(10(19)15-11)13-4-16(9)5-1-6(18)7(2-17)20-3-5/h4-7,17-18H,1-3H2,(H3,12,14,15,19)/t5-,6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9624 kcal/mol

Physical Properties
Molecular Weight: 281.272 g/mol	logS: -1.18924	SlogP: -1.6486	Reactive groups: 0

Topological Properties
Globularity: 0.0728886	Sterimol/B1: 2.19503	Sterimol/B2: 3.47133	Sterimol/B3: 3.76356
Sterimol/B4: 6.7203	Sterimol/L: 14.5641

Surface and Volume Properties
Accessible surface: 477.215	Positive charged surface: 348.139	Negative charged surface: 129.076	Volume: 239.25
Hydrophobic surface: 194.23	Hydrophilic surface: 282.985

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.